Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:20:43 UTC |
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Update Date | 2022-03-07 02:56:21 UTC |
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HMDB ID | HMDB0039808 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Pipertipine |
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Description | Pipertipine belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Pipertipine has been detected, but not quantified in, herbs and spices. This could make pipertipine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pipertipine. |
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Structure | O=C(CCCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 InChI=1S/C20H27NO3/c22-20(21-13-7-4-8-14-21)10-6-3-1-2-5-9-17-11-12-18-19(15-17)24-16-23-18/h5,9,11-12,15H,1-4,6-8,10,13-14,16H2/b9-5+ |
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Synonyms | Value | Source |
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1-[8-(1,3-Benzodioxol-5-yl)-1-oxo-7-octadecenyl]piperidine, 9ci | HMDB | 1-[8-(3,4-Methylenedioxyphenyl)-7-octadecenoyl]piperidine | HMDB |
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Chemical Formula | C20H27NO3 |
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Average Molecular Weight | 329.4333 |
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Monoisotopic Molecular Weight | 329.199093735 |
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IUPAC Name | (7E)-8-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)oct-7-en-1-one |
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Traditional Name | (7E)-8-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)oct-7-en-1-one |
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CAS Registry Number | Not Available |
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SMILES | O=C(CCCCC\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 |
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InChI Identifier | InChI=1S/C20H27NO3/c22-20(21-13-7-4-8-14-21)10-6-3-1-2-5-9-17-11-12-18-19(15-17)24-16-23-18/h5,9,11-12,15H,1-4,6-8,10,13-14,16H2/b9-5+ |
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InChI Key | VIQYOKDVSJLKNG-WEVVVXLNSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzodioxoles |
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Sub Class | Not Available |
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Direct Parent | Benzodioxoles |
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Alternative Parents | |
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Substituents | - Benzodioxole
- N-acyl-piperidine
- Styrene
- Piperidine
- Benzenoid
- Tertiary carboxylic acid amide
- Carboxamide group
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organic nitrogen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Pipertipine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0i0r-4930000000-c0c440db55f6e3dd6383 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pipertipine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pipertipine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pipertipine 10V, Positive-QTOF | splash10-001i-3119000000-b8f7f205167eed216ab4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pipertipine 20V, Positive-QTOF | splash10-000i-8944000000-c0b123a12eeb38e14f1b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pipertipine 40V, Positive-QTOF | splash10-052r-9210000000-82184f45758930708f8e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pipertipine 10V, Negative-QTOF | splash10-004i-0019000000-3ebd8a30afc7a092dfe6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pipertipine 20V, Negative-QTOF | splash10-003r-8359000000-8ead4f294dc4a294586e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pipertipine 40V, Negative-QTOF | splash10-001i-9110000000-0c1bbef7d496005f5838 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pipertipine 10V, Positive-QTOF | splash10-001i-0059000000-229e189c73211205c5f1 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pipertipine 20V, Positive-QTOF | splash10-001i-3294000000-250befe8b548925f6b05 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pipertipine 40V, Positive-QTOF | splash10-001i-6920000000-79fccf88e8e970fe6c9c | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pipertipine 10V, Negative-QTOF | splash10-004i-0009000000-93fb7ff56b0b7a4bf0f2 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pipertipine 20V, Negative-QTOF | splash10-004i-0129000000-5640687cf78a92b60dd9 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pipertipine 40V, Negative-QTOF | splash10-005c-9627000000-961a4e76ec0a3ea8261f | 2021-09-25 | Wishart Lab | View Spectrum |
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